Differentiable Scaffolding Tree for Molecule Optimization.

Tianfan Fu Wenhao Gao Cao Xiao Jacob Yasonik Connor W. Coley Jimeng Sun

Published in: ICLR (2022)

Keyphrases

optimization process
objective function
optimization algorithm
optimization problems
tree structure

optimization method
global optimization
machine learning
spanning tree
successive approximation

cognitive apprenticeship
tree structures
optimization model
combinatorial optimization
search space

pairwise
search algorithm
learning environment
bayesian networks